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Modeling the action of environment on proton tunneling in the adenine-thymine base pair.
Progress in Biophysics and Molecular Biology ( IF 3.8 ) Pub Date : 2019-07-09 , DOI: 10.1016/j.pbiomolbio.2019.07.002
Ashkan Shekaari 1 , Mahmoud Jafari 1
Affiliation  

Effect of environment coupling on the quantum-biological phenomenon of proton tunneling in the hydrogen bonds of the adenine–thymine base pair in DNA was modeled within the framework of quantum statistics and perturbation theory. A number of important thermodynamic indicators including partition function, free energy, and entropy were then calculated and examined. The proton was then assumed to be subject to an attraction represented by a double-well potential energy surface with a small asymmetry, which was considered as the perturbation introduced to the system. The action of environment manifested itself in the form of a global minimum in the free energy curve, as an implicit implication of the tendency of the system toward randomness and disorder, at which no spontaneous change such as quantum tunneling will accordingly occur. Furthermore, assuming the free energy to be in a close neighborhood of its minimum truly explained the smallness of the contribution of environment coupling to the tunneling probability reported in the literature based on the fact that the closer the free energy to its minimum, the less the transition probability to this point.



中文翻译:

模拟环境对腺嘌呤-胸腺嘧啶碱基对中质子隧穿的作用。

在量子统计和微扰理论的框架内,模拟了环境耦合对DNA中腺嘌呤-胸腺嘧啶碱基对氢键中质子隧穿的量子生物学现象的影响。然后计算并检查了许多重要的热力学指标,包括分配函数,自由能和熵。然后假定质子受到具有小不对称性的双阱势能表面表示的吸引,这被认为是引入系统的扰动。环境的行为以自由能曲线中的全局最小值的形式表现出来,这是系统趋向于随机性和无序性的隐含暗示,在该趋势下不会相应地发生诸如量子隧穿之类的自发变化。此外,

更新日期:2019-07-09
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